6,8-Difluoro-1-[2-(4-fluoro-phenyl)-aziridin-1-yl]-7-(4-methyl-piperazin-1-yl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid

ID: ALA36097

Chembl Id: CHEMBL36097

PubChem CID: 44284420

Max Phase: Preclinical

Molecular Formula: C23H21F3N4O3

Molecular Weight: 458.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(N4CC4c4ccc(F)cc4)c3c2F)CC1

Standard InChI:  InChI=1S/C23H21F3N4O3/c1-27-6-8-28(9-7-27)21-17(25)10-15-20(19(21)26)30(11-16(22(15)31)23(32)33)29-12-18(29)13-2-4-14(24)5-3-13/h2-5,10-11,18H,6-9,12H2,1H3,(H,32,33)

Standard InChI Key:  ZDJGJPKEGRGJDG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA36097

   6,8-Difluoro-1-[2-(4-fluorophenyl)aziridin-1-yl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 458.44

Molecular Weight (Monoisotopic): 458.1566

AlogP: 2.56

#Rotatable Bonds: 4

Polar Surface Area: 68.79

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.31

CX Basic pKa: 5.98

CX LogP: 2.18

CX LogD: 1.10

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.61

Np Likeness Score: -0.71

References

1. Batori S, Timari G, Koczka I, Hermecz I.  (1996)  Synthesis and biological evaluation of N-(1-aziridino)-6-fluoro-quinolone-3-carboxylic acids,  6  (13): [10.1016/S0960-894X(96)00259-4]

Source

Source(1):

• Scientific Literature